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	hartrees
Energy at 0K	-307.108115
Energy at 298.15K	-307.113123
HF Energy	-306.291293
Nuclear repulsion energy	301.569933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3458	3202	13.07
2	A₁	3368	3118	18.77
3	A₁	3343	3095	5.34
4	A₁	1921	1778	727.58
5	A₁	1683	1558	165.84
6	A₁	1608	1489	202.92
7	A₁	1504	1393	153.76
8	A₁	1292	1196	23.36
9	A₁	1149	1064	15.11
10	A₁	1075	995	19.43
11	A₁	1013	938	8.14
12	A₁	931	862	71.98
13	A₁	513	475	0.55
14	A₂	967	896	0.00
15	A₂	942	872	0.00
16	A₂	754	698	0.00
17	A₂	608	563	0.00
18	A₂	228	211	0.00
19	B₁	949	879	0.01
20	B₁	792	733	116.91
21	B₁	752	696	31.11
22	B₁	630	583	5.35
23	B₁	454	420	8.26
24	B₁	133	123	5.56
25	B₂	3418	3164	6.39
26	B₂	3359	3110	31.26
27	B₂	3334	3087	1.02
28	B₂	1712	1585	0.04
29	B₂	1443	1336	0.37
30	B₂	1313	1215	1.93
31	B₂	1214	1124	15.94
32	B₂	1172	1085	7.15
33	B₂	1035	958	5.68
34	B₂	873	809	2.18
35	B₂	524	486	0.98
36	B₂	155	144	1.74

Atom	y (Å)	z (Å)
C1	0.000	-0.042
C2	0.000	1.299
C3	0.657	2.555
C4	-0.657	2.555
C5	1.165	-0.909
C6	-1.165	-0.909
C7	0.727	-2.187
C8	-0.727	-2.187
H9	1.574	3.112
H10	-1.574	3.112
H11	2.188	-0.569
H12	-2.188	-0.569
H13	1.342	-3.071
H14	-1.342	-3.071

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3412	2.6790	2.6790	1.4527	1.4527	2.2646	2.2646	3.5247	3.5247	2.2502	2.2502	3.3135	3.3135
C2	1.3412		1.4176	1.4176	2.4972	2.4972	3.5609	3.5609	2.4006	2.4006	2.8769	2.8769	4.5721	4.5721
C3	2.6790	1.4176		1.3149	3.5015	3.9148	4.7423	4.9398	1.0724	2.2999	3.4790	4.2256	5.6681	5.9714
C4	2.6790	1.4176	1.3149		3.9148	3.5015	4.9398	4.7423	2.2999	1.0724	4.2256	3.4790	5.9714	5.6681
C5	1.4527	2.4972	3.5015	3.9148		2.3308	1.3503	2.2832	4.0417	4.8656	1.0773	3.3702	2.1693	3.3111
C6	1.4527	2.4972	3.9148	3.5015	2.3308		2.2832	1.3503	4.8656	4.0417	3.3702	1.0773	3.3111	2.1693
C7	2.2646	3.5609	4.7423	4.9398	1.3503	2.2832		1.4543	5.3655	5.7765	2.1792	3.3334	1.0777	2.2508
C8	2.2646	3.5609	4.9398	4.7423	2.2832	1.3503	1.4543		5.7765	5.3655	3.3334	2.1792	2.2508	1.0777
H9	3.5247	2.4006	1.0724	2.2999	4.0417	4.8656	5.3655	5.7765		3.1483	3.7316	5.2630	6.1874	6.8364
H10	3.5247	2.4006	2.2999	1.0724	4.8656	4.0417	5.7765	5.3655	3.1483		5.2630	3.7316	6.8364	6.1874
H11	2.2502	2.8769	3.4790	4.2256	1.0773	3.3702	2.1792	3.3334	3.7316	5.2630		4.3752	2.6410	4.3269
H12	2.2502	2.8769	4.2256	3.4790	3.3702	1.0773	3.3334	2.1792	5.2630	3.7316	4.3752		4.3269	2.6410
H13	3.3135	4.5721	5.6681	5.9714	2.1693	3.3111	1.0777	2.2508	6.1874	6.8364	2.6410	4.3269		2.6848
H14	3.3135	4.5721	5.9714	5.6681	3.3111	2.1693	2.2508	1.0777	6.8364	6.1874	4.3269	2.6410	2.6848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.370	C1	C2	C4	152.370
C1	C5	C7	107.724	C1	C5	H11	124.935
C1	C6	C8	107.724	C1	C6	H12	124.935
C2	C1	C5	126.660	C2	C1	C6	126.660
C2	C3	C4	62.370	C2	C3	H9	148.890
C2	C4	C3	62.370	C2	C4	H10	148.890
C3	C2	C4	55.261	C3	C4	H10	148.740
C4	C3	H9	148.740	C5	C1	C6	106.679
C5	C7	C8	108.936	C5	C7	H13	126.250
C6	C8	C7	108.936	C6	C8	H14	126.250
C7	C5	H11	127.341	C7	C8	H14	124.814
C8	C6	H12	127.341	C8	C7	H13	124.814

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CISD/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C8H6 (Calicene)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)